Hydration-determined orientational preferences in aromatic association from benzene dimer free energy volumes

Simple item page
dc.contributor.authorGamieldien, Riedaa M
dc.contributor.authorStrümpfer, Johan
dc.contributor.authorNaidoo, Kevin J
dc.date.accessioned2016-08-23T12:00:31Z
dc.date.available2016-08-23T12:00:31Z
dc.date.issued2012
dc.date.updated2016-08-23T11:59:09Z
dc.description.abstractIn this study of the thermodynamics of benzene association in water, we show that although the potential energy and enthalpy play an important role in the association of benzene dimers, they do not determine the relative orientation of these molecules on close contact in solution. We observe a large variation in the configurations that contribute to the vacuum (i.e., solvent-free) minimum free energy wells of the benzene contact pair. In water, fewer and smaller minimum free energy wells are observed. On examination, we find that fewer close contact configurations of benzene dimers populate these wells and that they are more energetically distinct from each other (compared with the vacuum case). The edge-over-edge configuration is most likely in solution and appears to evolve from the entropically favored side-by-side solvent shared configuration. Therefore, the relative orientation of the benzene molecules (i.e., parallel displaced, T-shaped, etc.) on association is a result of maximizing the contribution of the benzene benzene entropy of association, to the solution free energy.en_ZA
dc.identifierhttp://dx.doi.org/http://www.ncbi.nlm.nih.gov/pubmed/22107442
dc.identifier.apacitationGamieldien, R. M., Strümpfer, J., & Naidoo, K. J. (2012). Hydration-determined orientational preferences in aromatic association from benzene dimer free energy volumes. <i>The Journal of Physical Chemistry</i>, http://hdl.handle.net/11427/21460en_ZA
dc.identifier.chicagocitationGamieldien, Riedaa M, Johan Strümpfer, and Kevin J Naidoo "Hydration-determined orientational preferences in aromatic association from benzene dimer free energy volumes." <i>The Journal of Physical Chemistry</i> (2012) http://hdl.handle.net/11427/21460en_ZA
dc.identifier.citationGamieldien, M. R., Strümpfer, J., & Naidoo, K. J. (2011). Hydration-Determined Orientational Preferences in Aromatic Association from Benzene Dimer Free Energy Volumes. The Journal of Physical Chemistry B, 116(1), 324-331.en_ZA
dc.identifier.issn0022-3654en_ZA
dc.identifier.ris TY - Journal Article AU - Gamieldien, Riedaa M AU - Strümpfer, Johan AU - Naidoo, Kevin J AB - In this study of the thermodynamics of benzene association in water, we show that although the potential energy and enthalpy play an important role in the association of benzene dimers, they do not determine the relative orientation of these molecules on close contact in solution. We observe a large variation in the configurations that contribute to the vacuum (i.e., solvent-free) minimum free energy wells of the benzene contact pair. In water, fewer and smaller minimum free energy wells are observed. On examination, we find that fewer close contact configurations of benzene dimers populate these wells and that they are more energetically distinct from each other (compared with the vacuum case). The edge-over-edge configuration is most likely in solution and appears to evolve from the entropically favored side-by-side solvent shared configuration. Therefore, the relative orientation of the benzene molecules (i.e., parallel displaced, T-shaped, etc.) on association is a result of maximizing the contribution of the benzene benzene entropy of association, to the solution free energy. DA - 2012 DB - OpenUCT DP - University of Cape Town J1 - The Journal of Physical Chemistry LK - https://open.uct.ac.za PB - University of Cape Town PY - 2012 SM - 0022-3654 T1 - Hydration-determined orientational preferences in aromatic association from benzene dimer free energy volumes TI - Hydration-determined orientational preferences in aromatic association from benzene dimer free energy volumes UR - http://hdl.handle.net/11427/21460 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/21460
dc.identifier.urihttp://pubs.acs.org/doi/abs/10.1021/jp2077159
dc.identifier.vancouvercitationGamieldien RM, Strümpfer J, Naidoo KJ. Hydration-determined orientational preferences in aromatic association from benzene dimer free energy volumes. The Journal of Physical Chemistry. 2012; http://hdl.handle.net/11427/21460.en_ZA
dc.languageengen_ZA
dc.publisherAmerican Chemical Societyen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.sourceThe Journal of Physical Chemistryen_ZA
dc.source.urihttp://pubs.acs.org/doi/abs/10.1021/jp2077159
dc.subject.otherHydration-determined
dc.subject.otheraromatic association
dc.subject.otherbenzene dime
dc.subject.otherenergy volumes
dc.titleHydration-determined orientational preferences in aromatic association from benzene dimer free energy volumesen_ZA
dc.typeJournal Articleen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceArticleen_ZA
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Gamieldien_Hydration_determined_2012.pdf
Size:
3.92 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.72 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles